CID 1573715

477331-27-4

Structural Information

Molecular Formula
C18H14F3N3OS3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C18H14F3N3OS3/c19-18(20,21)13-8-4-5-9-14(13)22-15(25)11-27-17-24-23-16(28-17)26-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,25)
InChIKey
XNPWWIUMCFLXFO-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.02512 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03240 186.8
[M+Na]+ 464.01434 194.7
[M+NH4]+ 459.05894 191.9
[M+K]+ 479.98828 185.8
[M-H]- 440.01784 187.2
[M+Na-2H]- 461.99979 192.0
[M]+ 441.02457 189.0
[M]- 441.02567 189.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.